Molecule card · MolClass #18911

398

398: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 18911
InChIKey: CSQZHNJOGJLEFX-VNHYZAJKSA-N
Canonical SMILES: NC(=N)CCCCC3C(=O)NC2Cc1ccccc1C23
Standard InChI: InChI=1S/C16H21N3O/c17-14(18)8-4-3-7-12-15-11-6-2-1-5-10(11)9-13(15)19-16(12)20/h1-2,5-6,12-13,15H,3-4,7-9H2,(H3,17,18)(H,19,20)/t12-,13+,15-/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)CC3N[CH]CC23

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.641; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 398